1-(furan-3-ylmethyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 345985
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: c1(n(c(nn1)C1CCN(Cc2cocc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cocc1)Cn1cncn1
• InChI: InChI=1S/C16H21N7O/c1-21-15(9-23-12-17-11-18-23)19-20-16(21)14-2-5-22(6-3-14)8-13-4-7-24-10-13/h4,7,10-12,14H,2-3,5-6,8-9H2,1H3
• InChIKey: HELREDVVEPGGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(3-furylmethyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4803808
• LogD (pH = 7.4): -0.7059196
• Log P: 0.13138938
• Molar Refractivity: 103.4358 cm^3
• Polarizability: 33.568497 Å^3
• Polar Surface Area: 77.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.11
• LOG S: -1.79
• Polar Surface Area: 77.8 Å^2
• Rotatable Bonds: 5